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CHEMBRIDGE-ZINC00437804

 MMsINC code: MMs00615016
Type: Neutral
Formula: C12H14N2O4
SMILES:   O1CCN(C(=O)C)C1(C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H14N2O4/c1-9(15)13-7-8-18-12(13,2)10-3-5-11(6-4-10)14(16)17/h3-6H,7-8H2,1-2H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=65.8987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.254 g/mol  logS: -2.89726  SlogP: 1.9577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251117  Sterimol/B1: 2.4159  Sterimol/B2: 2.51281  Sterimol/B3: 5.09524
  Sterimol/B4: 6.65827  Sterimol/L: 12.2321 
 
 Surface and Volume Properties
  Accessible surface: 441.233  Positive charged surface: 246.431  Negative charged surface: 194.802  Volume: 227.875
  Hydrophobic surface: 311.353  Hydrophilic surface: 129.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.